[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate

C26H22N2O8S2 — CID 142536745

IUPAC[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O8S2/c1-34-21-15-17-25(18-16-21)38(32,33)36-23-13-9-20(10-14-23)28-26(29)27-19-7-11-22(12-8-19)35-37(30,31)24-5-3-2-4-6-24/h2-18H,1H3,(H2,27,28,29)
InChIKeyWVXCFDJDSGRILN-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.87
Rot. Bonds9

About [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate

[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate (PubChem CID 142536745) has the molecular formula C26H22N2O8S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
PubChem CID142536745
Molecular FormulaC26H22N2O8S2
Molecular Weight554.60 g/mol
Exact Mass554.08
IUPAC Name[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O8S2/c1-34-21-15-17-25(18-16-21)38(32,33)36-23-13-9-20(10-14-23)28-26(29)27-19-7-11-22(12-8-19)35-37(30,31)24-5-3-2-4-6-24/h2-18H,1H3,(H2,27,28,29)
InChIKeyWVXCFDJDSGRILN-UHFFFAOYSA-N
XLogP4.87
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
CID 168860625
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
1,3-bis(4-methoxyphenyl)urea
CID 139045428
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
CID 172730685
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate (CID 142536745) is [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is WVXCFDJDSGRILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8S2/c1-34-21-15-17-25(18-16-21)38(32,33)36-23-13-9-20(10-14-23)28-26(29)27-19-7-11-22(12-8-19)35-37(30,31)24-5-3-2-4-6-24/h2-18H,1H3,(H2,27,28,29).
What are the key properties of [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate?
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 554.60 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 142536745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).